CID 90657732

Cyanidin 3-o-glucoside-7-o-(6-o-(4-o-(glucosyl)-oxybenzoyl)-glucoside)

Structural Information

Molecular Formula
C40H44O23
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C40H44O23/c41-11-24-27(46)30(49)33(52)38(61-24)57-16-4-1-14(2-5-16)37(55)56-13-26-29(48)32(51)34(53)39(63-26)58-17-8-20(44)18-10-23(60-40-35(54)31(50)28(47)25(12-42)62-40)36(59-22(18)9-17)15-3-6-19(43)21(45)7-15/h1-10,24-35,38-43,45-54H,11-13H2/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1
InChIKey
YGANVJCEAVOLGR-WCEUWYDISA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

892.22736 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.23464 282.4
[M+Na]+ 915.21658 286.4
[M-H]- 891.22008 281.4
[M+NH4]+ 910.26118 284.8
[M+K]+ 931.19052 282.2
[M+H-H2O]+ 875.22462 278.0
[M+HCOO]- 937.22556 285.6
[M+CH3COO]- 951.24121 288.4
[M+Na-2H]- 913.20203 308.6
[M]+ 892.22681 295.6
[M]- 892.22791 295.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.